iterations/neb0_image01_iter18.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.20249885088 0.529220104593 0.305624995005} C1 1 1
14 {} {0.256420737237 0.492198414259 0.263844414431} Si1 2 1
14 {} {0.155815587893 0.537651474342 0.224639958707} Si2 3 1
8 {} {0.269003403125 0.525272127506 0.166023357999} O1 4 1
8 {} {0.296464636556 0.512357546364 0.334678211627} O2 5 1
6 {} {0.254476914982 0.399021140653 0.256834726518} C2 6 1
6 {} {0.124259772204 0.457966269805 0.206919413133} C3 7 1
8 {} {0.180323540925 0.563416464825 0.130316482622} O3 8 1
8 {} {0.120496425086 0.59878077948 0.251709628187} O4 9 1
14 {} {0.347914471871 0.541374790263 0.339884415948} Si3 10 1
7 {} {0.382678083496 0.478541016008 0.381567908746} N1 11 1
14 {} {0.437099080899 0.476917156245 0.340719848138} Si4 12 1
14 {} {0.362294230047 0.424302783085 0.464273976775} Si5 13 1
7 {} {0.333126790638 0.46204955591 0.549707067156} N2 14 1
7 {} {0.459095659004 0.556615425598 0.346910502125} N3 15 1
1 {} {0.190890168779 0.50057267859 0.364083627439} H1 16 1
1 {} {0.210375072627 0.580052889225 0.329770180226} H2 17 1
1 {} {0.243517131035 0.545442361563 0.13523087884} H3 18 1
1 {} {0.249318558588 0.375986127293 0.322632228092} H4 19 1
1 {} {0.286187085934 0.379943663094 0.230098694658} H5 20 1
1 {} {0.227695619333 0.381926685541 0.212165264654} H6 21 1
1 {} {0.0977484733787 0.464192055955 0.156862641318} H7 22 1
1 {} {0.108726501139 0.440253087843 0.269117628041} H8 23 1
1 {} {0.14666337117 0.418156912507 0.183315681123} H9 24 1
1 {} {0.161817877608 0.586606647691 0.087217862938} H10 25 1
1 {} {0.0920995477471 0.586425404915 0.277689185862} H11 26 1
1 {} {0.364302800087 0.561404778758 0.250046991933} H12 27 1
1 {} {0.346768557078 0.60022417758 0.4009268224} H13 28 1
1 {} {0.461077432954 0.424468060027 0.393230533777} H14 29 1
1 {} {0.439188406225 0.459600302579 0.243947679262} H15 30 1
1 {} {0.330806573831 0.375146473785 0.424039523741} H16 31 1
1 {} {0.401750662651 0.390016800364 0.503593271123} H17 32 1
1 {} {0.301508623558 0.478555909038 0.538778591661} H18 33 1
1 {} {0.349093775426 0.492492964209 0.593685539855} H19 34 1
1 {} {0.481929923465 0.571589097352 0.300931835787} H20 35 1
1 {} {0.464960639219 0.578845221978 0.40680604367} H21 36 1
6 {} {0.657675898196 0.636677486296 0.507010253395} C4 37 1
14 {} {0.618192202777 0.572813381072 0.459137920663} Si6 38 1
14 {} {0.655297156121 0.723289984369 0.462109003193} Si7 39 1
8 {} {0.615970203823 0.581055197591 0.349481649191} O5 40 1
8 {} {0.637972354561 0.498097988801 0.483486544645} O6 41 1
6 {} {0.561071019544 0.578918739111 0.508232805899} C5 42 1
6 {} {0.607741485202 0.773771771343 0.506893572245} C6 43 1
8 {} {0.651199593736 0.712479098731 0.351627056907} O7 44 1
8 {} {0.7028831249 0.764757989966 0.477771031375} O8 45 1
14 {} {0.648536739893 0.42021820783 0.455554501565} Si8 46 1
7 {} {0.603175933371 0.368027499855 0.473603636077} N4 47 1
14 {} {0.583606333868 0.318822052653 0.385103691811} Si9 48 1
14 {} {0.578495695962 0.364643797051 0.580104204265} Si10 49 1
7 {} {0.613676860384 0.383425342591 0.667087740356} N5 50 1
7 {} {0.618626721209 0.256110956098 0.347812846718} N6 51 1
1 {} {0.653581892444 0.638197316364 0.580091322936} H22 52 1
1 {} {0.691756463327 0.617948223453 0.494550943074} H23 53 1
1 {} {0.62822083316 0.623446039736 0.327595937381} H24 54 1
1 {} {0.561178584715 0.569008983796 0.580401055857} H25 55 1
1 {} {0.538988831617 0.541982310807 0.476442982263} H26 56 1
1 {} {0.546617262832 0.628863988291 0.497343463344} H27 57 1
1 {} {0.606979764386 0.824194017581 0.477482062696} H28 58 1
1 {} {0.609798417876 0.77928199154 0.579845102311} H29 59 1
1 {} {0.57567628749 0.749615576129 0.491723492619} H30 60 1
1 {} {0.659094000484 0.749948036267 0.313688128267} H31 61 1
1 {} {0.703282971175 0.799736655107 0.522486817287} H32 62 1
1 {} {0.660045085909 0.415122003924 0.358782819926} H33 63 1
1 {} {0.687716073782 0.399771693851 0.510364497669} H34 64 1
1 {} {0.541821594542 0.286823750511 0.417955486652} H35 65 1
1 {} {0.575444658665 0.36163552132 0.305521288549} H36 66 1
1 {} {0.541265336816 0.414001375878 0.586323976986} H37 67 1
1 {} {0.561327346649 0.295182209744 0.591780321628} H38 68 1
1 {} {0.620270446932 0.432024941178 0.681936401777} H39 69 1
1 {} {0.640725573529 0.354371098256 0.680194820538} H40 70 1
1 {} {0.643220007655 0.267163220931 0.303485646538} H41 71 1
1 {} {0.628150114909 0.218287171084 0.388969485556} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end